1-chloro-2-ethynyl-4-fluorobenzene

C8H4ClF — CID 50998793

IUPAC1-chloro-2-ethynyl-4-fluorobenzene
SMILESC#Cc1cc(F)ccc1Cl
InChIInChI=1S/C8H4ClF/c1-2-6-5-7(10)3-4-8(6)9/h1,3-5H
InChIKeyZONHQMVUJUBCMF-UHFFFAOYSA-N
MW154.57 g/mol
LogP2.46
Rot. Bonds

About 1-chloro-2-ethynyl-4-fluorobenzene

1-chloro-2-ethynyl-4-fluorobenzene (PubChem CID 50998793) has the molecular formula C8H4ClF and a molecular weight of 154.57 g/mol. Its IUPAC name is 1-chloro-2-ethynyl-4-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-ethynyl-4-fluorobenzene
PubChem CID50998793
Molecular FormulaC8H4ClF
Molecular Weight154.57 g/mol
Exact Mass154.00
IUPAC Name1-chloro-2-ethynyl-4-fluorobenzene
SMILESC#Cc1cc(F)ccc1Cl
InChIInChI=1S/C8H4ClF/c1-2-6-5-7(10)3-4-8(6)9/h1,3-5H
InChIKeyZONHQMVUJUBCMF-UHFFFAOYSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.57
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-ethynyl-4-fluorobenzene?
The IUPAC name of 1-chloro-2-ethynyl-4-fluorobenzene (CID 50998793) is 1-chloro-2-ethynyl-4-fluorobenzene.
What is the SMILES notation for 1-chloro-2-ethynyl-4-fluorobenzene?
The canonical SMILES for 1-chloro-2-ethynyl-4-fluorobenzene is C#Cc1cc(F)ccc1Cl.
What is the InChIKey of 1-chloro-2-ethynyl-4-fluorobenzene?
The InChIKey is ZONHQMVUJUBCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF/c1-2-6-5-7(10)3-4-8(6)9/h1,3-5H.
What are the key properties of 1-chloro-2-ethynyl-4-fluorobenzene?
1-chloro-2-ethynyl-4-fluorobenzene has a molecular weight of 154.57 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethynyl-4-fluorobenzene is sourced from PubChem (CID 50998793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).